6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine

C41H44ClF2N7O — CID 123824771

IUPAC6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine
SMILESCCN1CCC(Nc2c3ccc(F)cc3nc3ccc(OC)cc23)CC1c1cc(F)cc2c(NCCN3CCN(C)CC3)c3ccc(Cl)cc3nc12
InChIInChI=1S/C41H44ClF2N7O/c1-4-51-13-11-28(46-40-31-9-6-26(43)22-37(31)47-35-10-7-29(52-3)24-32(35)40)23-38(51)33-20-27(44)21-34-39(45-12-14-50-17-15-49(2)16-18-50)30-8-5-25(42)19-36(30)48-41(33)34/h5-10,19-22,24,28,38H,4,11-18,23H2,1-3H3,(H,45,48)(H,46,47)
InChIKeyPUTRSCQNHDBXEC-UHFFFAOYSA-N
MW724.30 g/mol
LogP8.33
Rot. Bonds9

About 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine

6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine (PubChem CID 123824771) has the molecular formula C41H44ClF2N7O and a molecular weight of 724.30 g/mol. Its IUPAC name is 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine.

Molecular Properties

Compound Name6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine
PubChem CID123824771
Molecular FormulaC41H44ClF2N7O
Molecular Weight724.30 g/mol
Exact Mass723.33
IUPAC Name6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine
SMILESCCN1CCC(Nc2c3ccc(F)cc3nc3ccc(OC)cc23)CC1c1cc(F)cc2c(NCCN3CCN(C)CC3)c3ccc(Cl)cc3nc12
InChIInChI=1S/C41H44ClF2N7O/c1-4-51-13-11-28(46-40-31-9-6-26(43)22-37(31)47-35-10-7-29(52-3)24-32(35)40)23-38(51)33-20-27(44)21-34-39(45-12-14-50-17-15-49(2)16-18-50)30-8-5-25(42)19-36(30)48-41(33)34/h5-10,19-22,24,28,38H,4,11-18,23H2,1-3H3,(H,45,48)(H,46,47)
InChIKeyPUTRSCQNHDBXEC-UHFFFAOYSA-N
XLogP8.33
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.30
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(+-)-Quinacrine
CID 237
Quinacrine Dihydrochloride
CID 6239
Acridine mustard
CID 8971
Quinacrine dihydrochloride dihydrate
CID 2725002
(R)-quinacrine
CID 446536
(4-Aminobutyl)(3-aminopropyl){3-[(6-chloro-2-methyloxyacridin-9-yl)amino]propyl}amine
CID 470828
N1,N1-Bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-1,4-pentanediamine
CID 20194
N1-(2-Chloroethyl)-N3-(6-chloro-2-methoxy-9-acridinyl)-1,3-propanediamine
CID 28241
Icr 191
CID 54606642
N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine
CID 9831373
Quinacrine mustard dihydrochloride
CID 20193
4-((6-Chloro-2-methoxyacridin-9(10H)-ylidene)amino)-N,N-diethylpentan-1-amine--hydrogen chloride (1/1)
CID 5351141

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?
The IUPAC name of 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine (CID 123824771) is 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine.
What is the SMILES notation for 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?
The canonical SMILES for 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine is CCN1CCC(Nc2c3ccc(F)cc3nc3ccc(OC)cc23)CC1c1cc(F)cc2c(NCCN3CCN(C)CC3)c3ccc(Cl)cc3nc12.
What is the InChIKey of 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?
The InChIKey is PUTRSCQNHDBXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClF2N7O/c1-4-51-13-11-28(46-40-31-9-6-26(43)22-37(31)47-35-10-7-29(52-3)24-32(35)40)23-38(51)33-20-27(44)21-34-39(45-12-14-50-17-15-49(2)16-18-50)30-8-5-25(42)19-36(30)48-41(33)34/h5-10,19-22,24,28,38H,4,11-18,23H2,1-3H3,(H,45,48)(H,46,47).
What are the key properties of 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?
6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine has a molecular weight of 724.30 g/mol, XLogP of 8.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[1-ethyl-4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-2-yl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine is sourced from PubChem (CID 123824771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).